[(2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-yl] acetate

C20H25NO4 — CID 56834303

IUPAC[(2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-yl] acetate
SMILESCOc1c(C)c(C[C@H](C)OC(C)=O)c2c(c1OC)C1C=CC=CC1N2
InChIInChI=1S/C20H25NO4/c1-11(25-13(3)22)10-15-12(2)19(23-4)20(24-5)17-14-8-6-7-9-16(14)21-18(15)17/h6-9,11,14,16,21H,10H2,1-5H3/t11-,14?,16?/m0/s1
InChIKeyOEGNXNCJFTXEJH-WJFWJRBTSA-N
MW343.42 g/mol
LogP3.51
Rot. Bonds5

About [(2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-yl] acetate

[(2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-yl] acetate (PubChem CID 56834303) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is [(2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-yl] acetate
PubChem CID56834303
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name[(2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-yl] acetate
SMILESCOc1c(C)c(C[C@H](C)OC(C)=O)c2c(c1OC)C1C=CC=CC1N2
InChIInChI=1S/C20H25NO4/c1-11(25-13(3)22)10-15-12(2)19(23-4)20(24-5)17-14-8-6-7-9-16(14)21-18(15)17/h6-9,11,14,16,21H,10H2,1-5H3/t11-,14?,16?/m0/s1
InChIKeyOEGNXNCJFTXEJH-WJFWJRBTSA-N
XLogP3.51
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[2-Cyclohexa-2,5-dien-1-yl-6-methoxy-3-(methoxycarbonylamino)-4,5-dimethylphenyl] acetate
CID 11267969
methyl (1R,4aS,9aR)-5-acetyloxy-6-methoxy-7,8-dimethyl-1-phenylselanyl-1,2,4a,9a-tetrahydrocarbazole-9-carboxylate
CID 11271989
[(2R)-1-[(4bR,8aR)-3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl]propan-2-yl] acetate;carbon monoxide;iron
CID 134982032
(2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-ol
CID 135022176
N-(3-(4-Isopropylphenyl)-7-methoxy-4,6-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethylbutanamide
CID 11292759
[7-Methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]carbamic acid
CID 23113900
N-(7-Ethoxy-3-(4-isopropylphenyl)-4,6-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethylbutanamide
CID 23114253
1-(7-Methoxy-2,4,6-trimethyl-2,3-dihydro-1-benzofuran-5-yl)piperazine
CID 66759462
1-(7-Ethoxy-2,4,6-trimethyl-2,3-dihydro-1-benzofuran-5-yl)piperazine
CID 66759671
1-(7-Methoxy-2,2,4,6-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)piperazine
CID 66760421
(+)-N-((3R)-3-(4-Isopropylphenyl)-7-methoxy-4,6-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethylbutanamide
CID 68705577
ethyl 3-[5,6-dimethoxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indol-2-yl]propanoate
CID 71065056

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-yl] acetate?
The IUPAC name of [(2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-yl] acetate (CID 56834303) is [(2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-yl] acetate?
The canonical SMILES for [(2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-yl] acetate is COc1c(C)c(C[C@H](C)OC(C)=O)c2c(c1OC)C1C=CC=CC1N2.
What is the InChIKey of [(2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-yl] acetate?
The InChIKey is OEGNXNCJFTXEJH-WJFWJRBTSA-N. The full InChI is InChI=1S/C20H25NO4/c1-11(25-13(3)22)10-15-12(2)19(23-4)20(24-5)17-14-8-6-7-9-16(14)21-18(15)17/h6-9,11,14,16,21H,10H2,1-5H3/t11-,14?,16?/m0/s1.
What are the key properties of [(2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-yl] acetate?
[(2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-yl] acetate has a molecular weight of 343.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-yl] acetate is sourced from PubChem (CID 56834303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).